Gaussian 09 GINC-KIMIK2107 CBGUSER 000152225 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.21319999999986 0 1 AuxInfo=1/0/N:14,13,12,11,8,10,9,7,6,5,4,3,1,2/E:(13,14)/CRV:6.3,7.3,9.1,10.1/rA:28SSOOO1O1CCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s3s5s7;s4s6s8;s3;s4;s11;s12;s8;s8;s11;s11;s1;s2;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19542.inp" -scrdir="/scratch/" chk=000152225.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000152225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 4 5 6 7 7 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 7 19 7 20 9 11 10 12 9 10 8 9 10 15 16 13 17 18 14 21 22 23 24 25 26 27 28 1.8428 1.3411 1.8398 1.3412 1.3696 1.4312 1.3633 1.4307 1.2255 1.2245 1.5379 1.5309 1.5161 1.0988 1.099 1.5138 1.0957 1.0957 1.5138 1.0957 1.0956 1.0935 1.095 1.095 1.0935 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 7 9 10 1 1 1 2 2 8 7 7 7 10 10 15 3 3 5 4 4 6 3 3 3 13 13 17 4 4 4 14 14 21 11 11 11 23 23 24 12 12 12 26 26 27 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 20 11 12 2 8 9 8 9 9 10 15 16 15 16 16 5 7 7 6 8 8 13 17 18 17 18 18 14 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 96.4822 96.8747 115.7549 115.5867 107.6395 108.9279 106.6645 110.6704 109.5295 113.1835 114.2626 111.539 111.2692 107.0031 107.0032 105.2302 124.4549 110.324 125.2147 126.0047 110.2066 123.7876 109.0121 109.4714 109.4198 109.7508 109.73 109.4421 109.0127 109.4267 109.4838 109.7329 109.767 109.4034 110.9684 110.5676 110.5948 108.8571 108.8689 106.8707 110.9809 110.5994 110.5727 108.8585 108.8693 106.8452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 19 19 19 20 20 20 11 11 9 9 9 12 12 10 10 10 1 1 1 2 2 2 9 9 9 1 1 2 2 8 8 7 7 15 15 16 16 3 3 3 17 17 17 18 18 18 4 4 4 21 21 21 22 22 22 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 9 9 11 11 11 10 10 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 8 9 1 8 9 5 7 13 17 18 6 8 14 21 22 10 15 16 10 15 16 10 15 16 3 5 3 5 3 5 4 6 4 6 4 6 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 -58.3635 61.6777 -175.8375 -175.1414 65.9269 -59.5425 -0.0001 179.1189 -179.9965 -59.9348 59.9982 -0.0048 179.6311 -179.9948 -59.9815 59.9159 178.4721 -60.0117 57.1629 -63.3789 58.1373 175.3119 60.0054 -178.4785 -61.3038 -58.882 120.2289 -175.1004 4.0105 60.8892 -119.9999 -86.078 93.5676 149.9394 -30.415 37.5579 -142.7965 -179.9996 -59.1026 59.0703 60.1113 -178.9918 -60.8188 -60.1861 60.7109 178.8839 179.9014 -59.1702 58.9772 60.0773 -178.9943 -60.8469 -60.1843 60.7442 178.8916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 138 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35314 LenC2= 6626 LenP2D= 20981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.04D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00451 0.00529 0.00581 0.00587 0.00910 0.01073 0.01273 0.02034 0.02221 0.02416 0.03677 0.03773 0.04480 0.05031 0.05126 0.05436 0.05498 0.05524 0.05552 0.05677 0.05696 0.05829 0.05833 0.06982 0.09284 0.09886 0.10968 0.11357 0.13451 0.13542 0.13716 0.15470 0.15889 0.15965 0.15984 0.15998 0.16005 0.16105 0.16141 0.18073 0.18768 0.20339 0.20617 0.21951 0.22733 0.23651 0.24077 0.24986 0.25355 0.25610 0.26198 0.26535 0.27058 0.28464 0.29867 0.30571 0.30985 0.31067 0.33696 0.33859 0.34104 0.34163 0.34168 0.34193 0.34230 0.34234 0.34240 0.34295 0.34407 0.34445 0.36896 0.40856 0.42297 0.50587 0.51429 0.86951 0.92859 RFO step: Lambda=-1.14972819D-07. 1 2 0.00063597 0.00000028 0.00000022 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.59591 2.62407 3.62249 2.66176 2.60191 2.83421 2.60364 2.83638 2.37457 2.38318 2.92347 2.90074 2.88737 2.09113 2.08288 2.87944 2.08800 2.08805 2.87986 2.08676 2.08781 2.08868 2.08456 2.08419 2.08863 2.08520 2.08442 1.63232 1.60846 2.02977 2.02983 1.88111 1.91710 1.89544 1.95419 1.88958 1.92490 2.00847 1.88455 1.90721 1.88033 1.89185 1.88812 2.16573 1.96753 2.14976 2.14692 1.93533 2.19891 1.85974 1.88070 1.88667 1.96916 1.97103 1.89264 1.86113 1.87590 1.88888 1.96915 1.97113 1.89357 1.91412 1.93653 1.93430 1.89289 1.89328 1.89165 1.91384 1.93945 1.93416 1.89041 1.89116 1.89360 -1.13901 0.99433 3.10078 2.78762 0.67733 -1.44837 -0.05230 3.06973 -3.14107 -1.02329 1.01885 -0.08324 3.12316 -3.12931 -1.01336 1.02848 3.08884 -1.09370 0.95620 -1.10504 0.99561 3.04552 1.00027 3.10092 -1.13236 0.65396 -2.50699 -1.38401 1.73823 2.75558 -0.40537 -2.35514 0.85362 1.82508 -1.24935 -0.21426 2.99450 3.13546 -1.05693 1.04558 1.07504 -3.11735 -1.01485 -1.07895 1.01184 3.11435 3.12935 -1.06447 1.04236 1.07391 -3.11991 -1.01308 -1.08139 1.00798 3.11481 0.00003 -0.00003 0.00001 0.00001 -0.00004 0.00001 -0.00005 0.00001 0.00002 0.00002 0.00005 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00007 -0.00004 -0.00001 0.00012 -0.00001 -0.00005 -0.00004 -0.00004 0.00001 0.00003 -0.00001 -0.00001 -0.00006 0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00003 -0.00003 -0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00002 0.00022 0.00004 0.00000 0.00002 -0.00007 0.00002 0.00000 0.00003 0.00006 -0.00005 0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00004 0.00000 -0.00004 -0.00004 0.00003 0.00009 0.00003 -0.00021 0.00010 0.00011 -0.00005 -0.00005 0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00006 -0.00005 -0.00001 0.00000 -0.00004 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00003 0.00036 0.00039 0.00058 0.00051 0.00048 0.00048 -0.00023 0.00013 0.00003 0.00005 0.00005 -0.00044 -0.00023 0.00052 0.00053 0.00053 -0.00042 -0.00036 -0.00040 -0.00043 -0.00038 -0.00041 -0.00061 -0.00055 -0.00059 -0.00046 -0.00011 -0.00035 0.00001 -0.00031 0.00004 0.00085 0.00106 0.00083 0.00104 0.00083 0.00104 0.00008 0.00007 0.00008 0.00007 0.00006 0.00007 0.00003 0.00002 0.00003 0.00008 0.00008 0.00009 0.00009 0.00009 0.00011 0.00005 0.00005 0.00007 0.00025 -0.00012 -0.00021 -0.00004 -0.00009 0.00002 0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00004 -0.00007 0.00005 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00006 -0.00017 0.00003 0.00005 0.00006 -0.00012 0.00007 0.00013 -0.00009 -0.00006 0.00015 0.00007 -0.00015 -0.00008 0.00008 -0.00008 0.00006 0.00003 -0.00009 -0.00009 0.00002 0.00007 0.00002 -0.00005 0.00004 0.00000 -0.00004 0.00004 0.00005 0.00005 -0.00001 0.00002 -0.00011 0.00001 0.00004 -0.00003 0.00002 -0.00001 0.00000 -0.00003 0.00002 -0.00005 0.00009 0.00004 -0.00002 -0.00008 0.00036 0.00049 0.00039 -0.00009 -0.00007 -0.00002 -0.00006 -0.00045 0.00021 0.00019 0.00023 0.00043 0.00053 -0.00127 -0.00119 -0.00116 -0.00001 0.00004 -0.00010 0.00008 0.00012 -0.00002 0.00001 0.00006 -0.00008 -0.00002 -0.00041 -0.00009 -0.00048 -0.00016 -0.00054 -0.00020 -0.00008 -0.00033 -0.00021 -0.00023 -0.00011 -0.00004 -0.00004 -0.00009 0.00001 0.00001 -0.00004 -0.00001 -0.00001 -0.00005 -0.00008 -0.00005 -0.00013 -0.00018 -0.00015 -0.00023 -0.00012 -0.00009 -0.00017 0.00010 -0.00010 0.00001 0.00000 -0.00009 0.00003 -0.00005 0.00001 0.00003 0.00002 0.00008 -0.00010 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00013 0.00003 0.00001 0.00002 -0.00009 0.00016 0.00016 -0.00029 0.00004 0.00026 0.00002 -0.00020 -0.00007 0.00004 -0.00007 0.00008 0.00002 -0.00010 -0.00012 0.00008 0.00001 0.00002 -0.00005 0.00000 0.00002 -0.00004 0.00005 0.00006 0.00003 -0.00004 0.00003 -0.00010 0.00003 0.00004 -0.00004 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00004 0.00005 0.00003 -0.00001 -0.00005 0.00072 0.00088 0.00097 0.00042 0.00041 0.00047 -0.00029 -0.00032 0.00023 0.00024 0.00027 -0.00001 0.00030 -0.00074 -0.00066 -0.00064 -0.00042 -0.00033 -0.00050 -0.00035 -0.00025 -0.00043 -0.00059 -0.00050 -0.00067 -0.00049 -0.00052 -0.00044 -0.00047 -0.00047 -0.00050 0.00064 0.00098 0.00050 0.00083 0.00060 0.00093 0.00004 0.00003 -0.00001 0.00007 0.00007 0.00003 0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00003 -0.00009 -0.00006 -0.00012 -0.00007 -0.00004 -0.00010 3.59602 2.62397 3.62250 2.66176 2.60182 2.83424 2.60359 2.83639 2.37460 2.38320 2.92355 2.90064 2.88735 2.09116 2.08288 2.87943 2.08799 2.08802 2.87988 2.08673 2.08781 2.08868 2.08456 2.08418 2.08864 2.08519 2.08442 1.63230 1.60833 2.02980 2.02984 1.88113 1.91702 1.89560 1.95435 1.88929 1.92494 2.00873 1.88457 1.90702 1.88026 1.89189 1.88805 2.16580 1.96754 2.14966 2.14680 1.93541 2.19892 1.85975 1.88066 1.88667 1.96918 1.97099 1.89269 1.86118 1.87593 1.88884 1.96918 1.97103 1.89359 1.91417 1.93650 1.93431 1.89288 1.89329 1.89163 1.91386 1.93941 1.93422 1.89044 1.89115 1.89355 -1.13829 0.99521 3.10175 2.78804 0.67775 -1.44790 -0.05259 3.06941 -3.14084 -1.02305 1.01912 -0.08325 3.12347 -3.13005 -1.01403 1.02784 3.08841 -1.09403 0.95570 -1.10539 0.99536 3.04509 0.99968 3.10043 -1.13303 0.65347 -2.50751 -1.38445 1.73776 2.75511 -0.40587 -2.35450 0.85459 1.82558 -1.24851 -0.21366 2.99543 3.13549 -1.05690 1.04557 1.07511 -3.11728 -1.01482 -1.07893 1.01186 3.11432 3.12934 -1.06444 1.04233 1.07382 -3.11996 -1.01319 -1.08146 1.00794 3.11471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000022 0.002386 0.000636 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.467440e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 4 5 6 7 7 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 7 19 7 20 9 11 10 12 9 10 8 9 10 15 16 13 17 18 14 21 22 23 24 25 26 27 28 1.9029 1.3886 1.9169 1.4085 1.3769 1.4998 1.3778 1.5009 1.2566 1.2611 1.547 1.535 1.5279 1.1066 1.1022 1.5237 1.1049 1.1049 1.524 1.1043 1.1048 1.1053 1.1031 1.1029 1.1053 1.1034 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 7 9 10 1 1 1 2 2 8 7 7 7 10 10 15 3 3 5 4 4 6 3 3 3 13 13 17 4 4 4 14 14 21 11 11 11 23 23 24 12 12 12 26 26 27 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 20 11 12 2 8 9 8 9 9 10 15 16 15 16 16 5 7 7 6 8 8 13 17 18 17 18 18 14 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 93.5249 92.1582 116.297 116.3008 107.7798 109.842 108.6008 111.9667 108.2652 110.2889 115.0769 107.9767 109.2753 107.7347 108.395 108.1811 124.087 112.7309 123.1721 123.0092 110.8863 125.988 106.5551 107.7564 108.0982 112.8245 112.9316 108.4403 106.6348 107.4814 108.2249 112.8241 112.9374 108.4934 109.6711 110.9552 110.8274 108.4545 108.477 108.3835 109.6549 111.1223 110.8194 108.3122 108.3556 108.4954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 19 19 19 20 20 20 11 11 9 9 9 12 12 10 10 10 1 1 1 2 2 2 9 9 9 1 1 2 2 8 8 7 7 15 15 16 16 3 3 3 17 17 17 18 18 18 4 4 4 21 21 21 22 22 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 7 7 7 7 7 7 9 9 11 11 11 10 10 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 8 9 1 8 9 5 7 13 17 18 6 8 14 21 22 10 15 16 10 15 16 10 15 16 3 5 3 5 3 5 4 6 4 6 4 6 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 -65.2602 56.9712 177.6618 159.719 38.8083 -82.9853 -2.9967 175.8823 -179.9703 -58.6301 58.3757 -4.769 178.9441 -179.2962 -58.0615 58.9274 176.9772 -62.6645 54.7863 -63.3138 57.0444 174.4953 57.3114 177.6697 -64.8794 37.4691 -143.64 -79.2978 99.593 157.8832 -23.2259 -134.9397 48.9088 104.5693 -71.5822 -12.2761 171.5724 179.6484 -60.5576 59.907 61.595 -178.611 -58.1464 -61.8195 57.9744 178.4391 179.2984 -60.9895 59.723 61.5305 -178.7575 -58.045 -61.9593 57.7527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.21319999999986 AuxInfo=1/0/N:14,13,12,11,8,10,9,7,6,5,4,3,1,2/E:(13,14)/CRV:6.3,7.3,9.1,10.1/rA:28SSOOO1O1CCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s3s5s7;s4s6s8;s3;s4;s11;s12;s8;s8;s11;s11;s1;s2;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.972448 0.000000 2.974721 3.995761 0.000000 4.759421 4.199313 3.247817 0.000000 3.681010 2.946601 2.297123 3.620949 0.000000 4.954832 3.411284 4.739565 2.306668 4.431605 0.000000 1.842822 1.839761 2.382381 3.196340 2.451348 3.344068 0.000000 2.756803 2.783445 2.950275 2.363301 3.535446 2.421344 1.537950 0.000000 2.712482 2.758859 1.369574 3.096955 1.225510 4.028904 1.530869 2.561757 0.000000 4.168566 3.261824 3.603486 1.363318 3.706633 1.224496 2.565202 1.516133 3.095755 0.000000 4.261568 5.127790 1.431179 3.982995 2.699199 5.782378 3.713384 4.290133 2.372219 4.669010 0.000000 6.137826 5.154767 4.446600 1.430681 4.442688 2.717605 4.474206 3.692666 4.232885 2.364363 4.889490 0.000000 4.976842 6.381667 2.398199 4.733308 4.189318 6.731671 4.764296 5.070934 3.667193 5.540132 1.513783 5.625991 0.000000 6.923583 6.297060 4.673075 2.397812 4.925118 4.206753 5.392127 4.745602 4.790410 3.659682 4.696679 1.513787 5.186772 0.000000 2.957947 2.976962 3.941721 3.224376 4.458362 2.576397 2.193972 1.098806 3.517482 2.116685 5.325683 4.428915 6.035568 5.603956 0.000000 2.928231 3.770079 2.690345 2.436870 3.966303 3.191668 2.190751 1.099015 2.844847 2.116839 3.976653 3.832957 4.449843 4.620956 1.746333 0.000000 4.398986 5.244209 2.072224 4.863748 2.672815 6.453309 4.051731 4.939661 2.651647 5.409429 1.095650 5.748721 2.147778 5.603713 5.930444 4.761670 0.000000 4.987474 5.301502 2.071643 3.603595 2.673045 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74104 1.22737 0.97723 1.00878 1.07714 0.88470 1.79635 1.79689 1.80387 0.21171 0.21065 0.21041 0.67012 0.69032 0.76713 0.52374 0.53053 0.73413 0.74103 1.22738 0.97714 1.00875 1.07597 0.85304 1.80061 1.79759 1.79926 0.21013 0.21158 0.21109 0.73682 0.68548 0.70925 0.63206 0.58235 0.58247 1.13232 0.85932 0.94878 0.87942 1.23235 1.01902 1.20103 0.42011 0.14982 0.37304 1.13233 0.85930 0.95065 0.87394 1.15446 1.07085 1.22838 0.32809 0.20352 0.42132 1.13251 0.85914 0.97793 0.84503 1.02824 1.29238 1.06927 0.37184 0.41416 0.20032 1.13250 0.85917 0.97661 0.84223 1.14978 1.20230 1.04219 0.29074 0.34955 0.35622 1.17442 0.81387 0.68543 0.96142 0.84894 0.85146 0.86179 0.20351 0.28456 0.24718 1.17423 0.81407 0.72520 0.62917 0.84269 0.96590 0.88405 0.05158 0.17852 0.13904 1.17454 0.81392 0.80196 0.14341 0.75247 0.85591 0.86004 0.14681 -0.03017 0.05511 1.17455 0.81390 0.80522 0.23173 0.89828 0.80618 0.76853 0.07377 0.05875 0.14849 1.17432 0.81425 0.75017 0.57623 0.96643 0.74030 0.91512 0.16646 0.02020 0.09582 1.17431 0.81426 0.74942 0.57422 0.78469 0.90294 0.93735 0.07727 0.04829 0.16815 1.17418 0.81434 0.72674 0.67435 0.93599 0.90577 0.89760 0.22331 0.17231 0.16068 1.17418 0.81433 0.72674 0.67534 0.93497 0.86498 0.93844 0.21810 0.11337 0.22268 0.50713 0.22821 0.50539 0.22409 0.51701 0.25182 0.51758 0.26116 0.51223 0.36722 0.51113 0.37030 0.51732 0.25230 0.51719 0.25318 0.51158 0.27255 0.51231 0.25703 0.51205 0.25316 0.51134 0.26796 0.51256 0.25818 0.51271 0.26203 1.0171 3.8830 -1.9917 4.4809 -97.9673 -94.1694 -100.5082 3.1491 3.7354 6.1430 -0.4190 3.3789 -2.9599 3.1491 3.7354 6.1430 66.5535 109.9064 -9.6943 0.7287 70.5420 2.4300 33.6809 18.0414 -11.2684 -10.2543 -2152.7492 -2239.0956 -585.6988 -80.9821 -59.7233 -121.5166 72.1855 -45.2344 20.6539 -722.6355 -455.6790 -436.6685 32.1775 16.3608 -47.8620 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.21319999999986 AuxInfo=1/0/N:14,13,12,11,8,10,9,7,6,5,4,3,1,2/E:(13,14)/CRV:6.3,7.3,9.1,10.1/rA:28SSOOO1O1CCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s3s5s7;s4s6s8;s3;s4;s11;s12;s8;s8;s11;s11;s1;s2;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.085984 0.000000 2.894822 3.344419 0.000000 5.108809 4.713247 5.187541 0.000000 3.926835 3.609618 2.326809 3.226240 0.000000 4.925832 3.146658 4.783201 2.319893 3.201274 0.000000 1.902875 1.916937 2.425971 3.650101 2.458852 3.111086 0.000000 2.830667 2.878647 3.729693 2.394562 2.831745 2.487889 1.547035 0.000000 2.800101 2.806304 1.376869 3.828980 1.256569 3.504960 1.535004 2.529117 0.000000 4.258488 3.368052 4.408158 1.377789 2.756384 1.261127 2.594530 1.527932 3.044978 0.000000 4.335774 4.608183 1.499798 5.948964 2.763023 5.659098 3.814458 4.953567 2.444356 5.359592 0.000000 6.522749 5.686914 6.232683 1.500947 4.032966 2.746809 4.915772 3.792747 4.890886 2.446167 6.775582 0.000000 4.872297 5.433241 2.423528 7.386336 4.247948 7.007387 4.833507 6.139248 3.706000 6.727787 1.523735 8.277301 0.000000 7.423163 7.039147 7.183271 2.425883 4.968100 4.233562 6.013576 4.802277 5.894687 3.708812 7.610398 1.523957 9.107538 0.000000 3.000802 3.003629 4.549284 3.000372 3.906587 2.874742 2.162067 1.106580 3.474131 2.142231 5.882877 4.334302 6.960365 5.336896 0.000000 2.945448 3.851142 3.914428 2.392133 2.984025 3.330818 2.175768 1.102215 2.802242 2.147638 5.031230 3.887407 6.207856 4.575340 1.789004 0.000000 4.989988 4.565151 2.116842 5.925167 2.721893 5.370483 4.097672 5.175679 2.695415 5.294329 1.104923 6.549055 2.202000 7.476926 6.120601 5.409425 0.000000 4.656456 5.274946 2.121298 5.714290 2.686774 5.847032 4.146623 5.023119 2.698995 5.377387 1.104947 6.508871 2.203334 7.145610 6.032120 4.882342 1.792800 0.000000 1.388596 3.123912 4.121436 5.213890 4.790254 4.901791 2.423642 2.856016 3.769163 4.300738 5.606638 6.631978 6.184856 7.574757 2.486950 3.145673 6.141448 5.951984 0.000000 4.069024 1.408541 4.025383 3.888641 3.421103 1.902941 2.421157 2.718103 3.100421 2.529991 5.099235 4.606190 6.182017 6.055041 2.911019 3.786130 4.846203 5.620118 4.023771 0.000000 6.653068 5.562563 5.885927 2.113771 3.605811 2.704500 4.918921 4.092827 4.616168 2.688400 6.241885 1.104266 7.759508 2.201685 4.792643 4.288307 5.872039 6.004312 6.924885 4.452221 0.000000 6.933797 5.767203 6.861963 2.123848 4.771588 2.667043 5.295983 4.120813 5.499450 2.706569 7.515294 1.104824 8.994729 2.203508 4.424311 4.408664 7.234128 7.365756 6.847627 4.556792 1.792766 0.000000 5.948555 6.403156 3.396972 8.085940 4.895894 7.765110 5.821102 7.058259 4.571115 7.520416 2.162697 8.857004 1.105282 9.615454 7.935999 7.086743 2.552413 2.555424 7.272510 7.047913 8.251795 9.622454 0.000000 4.582033 5.763011 2.678403 7.615197 4.657014 7.446689 4.943976 6.217068 3.983804 7.009660 2.177352 8.639993 1.103102 9.383775 6.980674 6.149369 3.115071 2.549832 5.934356 6.630847 8.239002 9.385728 1.791755 0.000000 4.915533 5.117925 2.670950 7.769909 4.673524 7.074788 4.898252 6.335877 3.977087 6.941577 2.175594 8.666027 1.102906 9.633959 7.052117 6.570236 2.547219 3.114644 6.119338 5.985644 8.139403 9.278561 1.791850 1.789028 0.000000 8.448253 7.838429 8.034352 3.398914 5.751467 4.878158 6.953674 5.793117 6.760919 4.573184 8.353321 2.162666 9.867575 1.105257 6.314049 5.643320 8.113063 7.886643 8.600552 6.751075 2.551583 2.556278 10.304827 10.217412 10.388989 0.000000 7.520189 7.358985 7.683868 2.687077 5.599790 4.647910 6.277339 4.904899 6.377780 3.995896 8.254728 2.179906 9.717432 1.103441 5.256170 4.587927 8.223188 7.791840 7.520326 6.431306 3.116469 2.551433 10.296110 9.897975 10.236092 1.790406 0.000000 7.253493 7.191255 6.819140 2.671754 4.640100 4.662366 5.954115 4.872764 5.626393 3.975676 7.109001 2.175783 8.580788 1.103028 5.561026 4.464041 7.049247 6.514859 7.581744 6.349699 2.546391 3.114790 9.023124 8.811861 9.209511 1.790560 1.790661 0.000000 0.7110876 0.3075445 0.2616461 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 178 178 178 178 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35314 LenC2= 6418 LenP2D= 20023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.57D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1408.99435275485 -1408.87992518704 0.114427567811 -1409.16693707180 -0.287011884762 -1409.22794468908 -0.061007617277 -1409.31910260096 -0.091157911879 -1409.32383836148 -0.004735760525 -1409.32411950146 -0.000281139979 -1409.32429718780 -0.000177686340 -1409.32431115844 -0.000013970633 -1409.32424153044 0.000069627992 -1409.32424160335 -0.000000072903 -1409.32424179197 -0.000000188625 -1409.32424191919 -0.000000127219 -1409.32424192696 -0.000000007768 -1409.32424192730 -0.000000000343 -1409.32424192747 -0.000000000168 -1409.32424192745 0.000000000020 -1409.32424193 17 1.405370370474e+03 -5.770381821145e+03 1.734411922227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137180. IVT= 122750 IEndB= 122750 NGot= 2818572288 MDV= 2673600829 LenX= 2673600829 LenY= 2673566532 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.00172260e-01 1.52767719e+00 -7.83588142e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029938071 0.014120170 -0.005122805 -0.014887823 -0.029793943 0.005193009 0.002940419 -0.015829278 -0.017975525 -0.017064442 0.009642552 -0.007561421 0.003558017 0.007471434 0.032073255 0.035055285 -0.019217074 0.014716604 0.013118244 0.002702692 -0.003837093 0.007183539 0.009528836 -0.015193788 -0.000586857 -0.006705751 -0.022833108 -0.035597691 -0.005358618 -0.015756727 -0.008220151 0.029034020 0.008022157 0.024865214 0.017413088 0.013838042 0.000640751 -0.004344800 -0.009001552 -0.007935263 0.003066857 -0.004024789 -0.002594407 -0.006744111 0.004899383 -0.007273052 0.005119593 0.001217320 -0.002386114 -0.002037573 0.007488233 0.004334831 0.000032702 0.006964546 0.009226606 -0.019085228 -0.005886733 0.016530445 0.008432058 0.009612194 0.002976902 -0.005715732 0.004674313 0.005595952 -0.005557885 -0.001411178 -0.001494612 0.005295356 0.003451467 0.005098638 0.002462811 -0.003279904 -0.005838640 -0.000963155 -0.002372292 0.005369905 0.001744034 0.002798517 0.001243776 0.002953130 -0.005846932 -0.003921401 0.002333813 0.005154808 0.035597691 0.012317424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1409.34879166660 -1409.34881857511 -0.000026908514 -1409.34881791169 0.000000663425 -1409.34881879391 -0.000000882219 -1409.34881881493 -0.000000021023 -1409.34881882805 -0.000000013117 -1409.34881882853 -0.000000000489 -1409.34881882859 -0.000000000056 -1409.34881882862 -0.000000000033 -1409.34881883 9 1.404348909286e+03 -5.683034106837e+03 1.691787089722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137180. IVT= 122750 IEndB= 122750 NGot= 2818572288 MDV= 2673600829 LenX= 2673600829 LenY= 2673566532 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.095087 -88.077321 -18.815319 -18.815058 -18.772851 -18.772587 -10.043633 -10.043323 -9.999902 -9.963086 -9.961335 -9.936977 -9.899275 -9.897596 -7.696706 -7.679334 -5.720322 -5.715512 -5.704785 -5.702724 -5.697616 -5.688229 -1.022115 -1.018421 -0.942443 -0.939585 -0.783038 -0.719332 -0.708105 -0.675505 -0.662691 -0.616626 -0.587521 -0.560509 -0.519777 -0.505783 -0.467034 -0.452056 -0.442152 -0.440425 -0.425752 -0.409700 -0.407022 -0.395765 -0.386269 -0.364284 -0.360815 -0.358722 -0.354938 -0.351787 -0.345422 -0.325146 -0.320096 -0.314293 -0.308881 -0.301748 -0.294623 -0.267504 -0.263168 -0.243249 -0.235447 -0.217035 -0.202533 -0.073572 -0.057471 -0.027514 0.013766 0.018613 0.045801 0.050591 0.060189 0.084555 0.087164 0.103740 0.106163 0.122560 0.131407 0.142034 0.155399 0.158857 0.160297 0.161772 0.165517 0.174421 0.183669 0.184805 0.186844 0.189633 0.200808 0.213881 0.237664 0.242121 0.263630 0.267114 0.269417 0.271094 0.275047 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154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.09509 -88.07732 -18.81532 -18.81506 -18.77285 -18.77259 -10.04363 -10.04332 -9.99990 -9.96309 -9.96134 -9.93698 -9.89928 -9.89760 -7.69671 -7.67933 -5.72032 -5.71551 -5.70479 -5.70272 -5.69762 -5.68823 -1.02211 -1.01842 -0.94244 -0.93959 -0.78304 -0.71933 -0.70810 -0.67550 -0.66269 -0.61663 -0.58752 -0.56051 -0.51978 -0.50578 -0.46703 -0.45206 -0.44215 -0.44043 -0.42575 -0.40970 -0.40702 -0.39576 -0.38627 -0.36428 -0.36081 -0.35872 -0.35494 -0.35179 -0.34542 -0.32515 -0.32010 -0.31429 -0.30888 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H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74107 1.22731 0.97796 1.00855 1.08085 0.89289 1.80360 1.79503 1.79642 0.21041 0.21113 0.21210 0.76353 0.66216 0.66416 0.77281 0.53473 0.54064 0.74106 1.22733 0.97781 1.00867 1.07332 0.88778 1.80005 1.80070 1.79478 0.21003 0.21177 0.21203 0.72906 0.71457 0.64667 0.66575 0.73080 0.51350 1.13241 0.85924 0.95379 0.89736 1.07552 1.11100 1.22838 0.24106 0.30192 0.43778 1.13242 0.85923 0.95536 0.89519 1.06826 1.16795 1.17600 0.24882 0.35945 0.38899 1.13254 0.85914 0.97609 0.86442 1.17675 1.16087 1.03666 0.34620 0.33235 0.35335 1.13252 0.85917 0.97240 0.86672 1.20777 1.10662 1.06527 0.42877 0.39083 0.23179 1.17456 0.81390 0.68786 0.94626 0.85964 0.83863 0.79771 0.16986 0.24091 0.24623 1.17425 0.81412 0.72462 0.63377 0.83152 0.95456 0.89535 0.02412 0.22306 0.17913 1.17462 0.81396 0.80412 0.17356 0.80210 0.87441 0.76277 0.03163 -0.01697 0.13824 1.17467 0.81391 0.80958 0.23579 0.80447 0.74250 0.87358 0.06965 0.09974 0.05059 1.17445 0.81420 0.75221 0.60594 0.90742 0.72593 0.93781 0.06168 0.07724 0.16723 1.17445 0.81421 0.75161 0.60765 0.81835 0.93211 0.82222 0.07887 0.13451 0.09390 1.17421 0.81437 0.72622 0.68413 0.85685 0.93119 0.93516 0.11393 0.21015 0.22381 1.17421 0.81437 0.72612 0.68335 0.90043 0.90847 0.91353 0.17509 0.18795 0.18946 0.50378 0.23241 0.50344 0.22036 0.51248 0.25322 0.51270 0.25662 0.49258 0.39493 0.46144 0.39793 0.51187 0.24684 0.51267 0.25867 0.50695 0.28223 0.50827 0.25814 0.50794 0.25351 0.50691 0.27989 0.50875 0.26271 0.50819 0.25518 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O O O O C C C C C C C C H H H H H H H H H H H H H H 0.104640 0.054311 -0.238451 -0.251667 -0.238384 -0.261863 -0.775570 -0.454502 0.441562 0.325518 -0.224117 -0.227876 -0.670012 -0.672981 0.263811 0.276207 0.234294 0.230680 0.112492 0.140631 0.241298 0.228660 0.210811 0.233593 0.238542 0.213195 0.228546 0.236635 0.00000 6.67982220e-01 7.26411167e-01 -3.34658905e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6978 1.8464 -0.8506 2.6486 -85.5372 -92.9945 -99.4613 -6.9502 -1.0974 5.6928 7.1271 -0.3302 -6.7969 -6.9502 -1.0974 5.6928 106.4696 8.6548 61.1564 9.9465 49.4218 39.8418 20.8060 -8.2409 10.2732 2.5266 -3504.6344 -1347.8583 -742.9119 -29.9017 -172.5230 -36.9389 -52.5236 -205.9791 -52.7449 -787.2641 -764.9439 -315.2598 6.2310 -60.3753 20.2762 0 -1409.3488188 9.599E-9 2.142E-5 5.2988356,-0.2454896,-5.053346,-5.1673373,-0.815911,4.2324519 C01 [X(C8H14O4S2)] 0.6679822 0.7264112 -0.3346589 @ 0.000008507 -0.000020025 -0.000035008 -0.000067283 -0.000015363 0.000002324 0.000046497 -0.000021799 -0.000019492 -0.000046732 -0.000018295 0.000043276 0.000028302 0.000002877 0.000003867 0.000051270 -0.000001671 0.000027080 0.000009545 0.000027234 0.000004493 0.000001051 0.000009341 0.000031008 -0.000058816 -0.000034175 0.000019700 0.000023487 0.000039724 -0.000086636 -0.000000648 0.000021006 0.000012938 -0.000000977 -0.000002149 0.000011880 0.000005208 0.000007463 0.000012087 0.000012615 -0.000009785 0.000014612 0.000014203 -0.000006313 -0.000007310 -0.000011048 -0.000008603 -0.000005546 0.000000363 -0.000006394 -0.000002099 -0.000008959 -0.000006767 -0.000003480 -0.000019005 0.000022918 0.000005840 0.000006582 0.000021755 0.000001352 0.000005335 -0.000001312 -0.000010459 0.000001271 -0.000001356 -0.000003955 0.000000165 0.000000869 -0.000002354 0.000001254 0.000000597 -0.000002943 0.000000974 0.000002651 -0.000003904 -0.000002920 -0.000000331 0.000001370 -0.000006234 -0.000002063 -0.000002788 0.000005993 -0.000000035 -0.000005854 224.21319999999986 AuxInfo=1/0/N:14,13,12,11,8,10,9,7,6,5,4,3,1,2/E:(13,14)/CRV:6.3,7.3,9.1,10.1/rA:28SSOOO1O1CCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s3s5s7;s4s6s8;s3;s4;s11;s12;s8;s8;s11;s11;s1;s2;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000152225 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H14O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.21319999999986 0 1 AuxInfo=1/0/N:14,13,12,11,8,10,9,7,6,5,4,3,1,2/E:(13,14)/CRV:6.3,7.3,9.1,10.1/rA:28SSOOO1O1CCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s3s5s7;s4s6s8;s3;s4;s11;s12;s8;s8;s11;s11;s1;s2;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13170.inp" -scrdir="/scratch/" chk=000152225-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000152225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000042 0.059367 0.015975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.735469e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1177.5492353179 184 416 184 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.21319999999986 AuxInfo=1/0/N:14,13,12,11,8,10,9,7,6,5,4,3,1,2/E:(13,14)/CRV:6.3,7.3,9.1,10.1/rA:28SSOOO1O1CCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s3s5s7;s4s6s8;s3;s4;s11;s12;s8;s8;s11;s11;s1;s2;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.085984 0.000000 2.894823 3.344419 0.000000 5.108809 4.713247 5.187542 0.000000 3.926836 3.609619 2.326810 3.226240 0.000000 4.925832 3.146658 4.783201 2.319894 3.201274 0.000000 1.902876 1.916937 2.425971 3.650100 2.458851 3.111086 0.000000 2.830666 2.878647 3.729693 2.394562 2.831745 2.487889 1.547034 0.000000 2.800101 2.806304 1.376870 3.828981 1.256569 3.504960 1.535004 2.529117 0.000000 4.258488 3.368052 4.408159 1.377789 2.756384 1.261127 2.594529 1.527932 3.044979 0.000000 4.335775 4.608183 1.499798 5.948965 2.763024 5.659098 3.814458 4.953568 2.444357 5.359592 0.000000 6.522749 5.686915 6.232683 1.500948 4.032966 2.746809 4.915772 3.792748 4.890887 2.446167 6.775582 0.000000 4.872298 5.433241 2.423528 7.386336 4.247948 7.007387 4.833507 6.139248 3.706000 6.727788 1.523735 8.277301 0.000000 7.423163 7.039147 7.183271 2.425882 4.968099 4.233562 6.013575 4.802277 5.894687 3.708812 7.610398 1.523957 9.107538 0.000000 3.000802 3.003629 4.549284 3.000371 3.906587 2.874742 2.162067 1.106579 3.474131 2.142230 5.882878 4.334302 6.960366 5.336896 0.000000 2.945448 3.851142 3.914428 2.392133 2.984025 3.330818 2.175768 1.102215 2.802243 2.147638 5.031230 3.887408 6.207857 4.575340 1.789004 0.000000 4.989988 4.565151 2.116841 5.925167 2.721893 5.370483 4.097671 5.175678 2.695415 5.294329 1.104923 6.549055 2.202000 7.476926 6.120601 5.409425 0.000000 4.656456 5.274946 2.121298 5.714290 2.686774 5.847031 4.146622 5.023118 2.698995 5.377387 1.104947 6.508871 2.203334 7.145609 6.032119 4.882342 1.792801 0.000000 1.388595 3.123912 4.121436 5.213890 4.790254 4.901791 2.423642 2.856016 3.769162 4.300738 5.606638 6.631979 6.184856 7.574757 2.486951 3.145673 6.141447 5.951984 0.000000 4.069024 1.408541 4.025383 3.888641 3.421103 1.902940 2.421157 2.718103 3.100421 2.529990 5.099236 4.606190 6.182018 6.055041 2.911018 3.786130 4.846203 5.620118 4.023771 0.000000 6.653068 5.562563 5.885928 2.113771 3.605811 2.704500 4.918921 4.092827 4.616169 2.688401 6.241885 1.104265 7.759509 2.201685 4.792643 4.288308 5.872039 6.004312 6.924885 4.452221 0.000000 6.933796 5.767203 6.861964 2.123848 4.771588 2.667043 5.295983 4.120813 5.499450 2.706569 7.515294 1.104824 8.994729 2.203508 4.424310 4.408665 7.234127 7.365756 6.847627 4.556792 1.792765 0.000000 5.948556 6.403155 3.396971 8.085940 4.895894 7.765109 5.821101 7.058259 4.571115 7.520416 2.162696 8.857004 1.105281 9.615453 7.935999 7.086743 2.552412 2.555424 7.272509 7.047913 8.251795 9.622454 0.000000 4.582033 5.763011 2.678402 7.615197 4.657014 7.446688 4.943976 6.217068 3.983804 7.009660 2.177351 8.639993 1.103102 9.383775 6.980674 6.149369 3.115071 2.549832 5.934356 6.630847 8.239002 9.385728 1.791755 0.000000 4.915534 5.117926 2.670949 7.769909 4.673524 7.074788 4.898253 6.335877 3.977087 6.941577 2.175595 8.666028 1.102907 9.633959 7.052117 6.570236 2.547219 3.114645 6.119338 5.985644 8.139404 9.278562 1.791850 1.789028 0.000000 8.448253 7.838430 8.034353 3.398915 5.751467 4.878159 6.953674 5.793118 6.760919 4.573185 8.353321 2.162666 9.867575 1.105258 6.314049 5.643321 8.113063 7.886643 8.600553 6.751075 2.551583 2.556279 10.304827 10.217412 10.388990 0.000000 7.520189 7.358986 7.683869 2.687077 5.599790 4.647910 6.277339 4.904899 6.377781 3.995896 8.254728 2.179906 9.717433 1.103442 5.256170 4.587928 8.223189 7.791840 7.520326 6.431306 3.116469 2.551433 10.296110 9.897975 10.236092 1.790406 0.000000 7.253493 7.191256 6.819141 2.671754 4.640100 4.662366 5.954114 4.872765 5.626393 3.975677 7.109001 2.175783 8.580788 1.103028 5.561026 4.464042 7.049247 6.514859 7.581745 6.349699 2.546391 3.114790 9.023124 8.811861 9.209512 1.790560 1.790661 0.000000 C8H14O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.21319999999986 AuxInfo=1/0/N:14,13,12,11,8,10,9,7,6,5,4,3,1,2/E:(13,14)/CRV:6.3,7.3,9.1,10.1/rA:28SSOOO1O1CCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s3s5s7;s4s6s8;s3;s4;s11;s12;s8;s8;s11;s11;s1;s2;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7110875 0.3075445 0.2616461 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35314 LenC2= 6418 LenP2D= 20023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.57D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1409.03075737934 -1408.85357644223 0.177180937114 -1409.18435447274 -0.330778030505 -1409.21404959668 -0.029695123946 -1409.34015225800 -0.126102661318 -1409.34772877639 -0.007576518388 -1409.34830237833 -0.000573601938 -1409.34884746963 -0.000545091306 -1409.34887216410 -0.000024694471 -1409.34887359109 -0.000001426983 -1409.34887236138 0.000001229707 -1409.34887250404 -0.000000142658 -1409.34887237912 0.000000124917 -1409.34887253591 -0.000000156787 -1409.34887254445 -0.000000008543 -1409.34887254475 -0.000000000302 -1409.34887254478 -0.000000000026 -1409.34887254478 0.000000000000 -1409.34887254 18 1.404348565668e+03 -5.683033169636e+03 1.691786496105e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137484. IVT= 123054 IEndB= 123054 NGot= 2818572288 MDV= 2673600525 LenX= 2673600525 LenY= 2673566228 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022829. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.76D-15 1.15D-09 XBig12= 1.81D+02 4.35D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.76D-15 1.15D-09 XBig12= 1.04D+02 2.60D+00. 84 vectors produced by pass 2 Test12= 8.76D-15 1.15D-09 XBig12= 3.00D-01 8.14D-02. 84 vectors produced by pass 3 Test12= 8.76D-15 1.15D-09 XBig12= 2.70D-04 1.68D-03. 55 vectors produced by pass 4 Test12= 8.76D-15 1.15D-09 XBig12= 3.56D-08 1.53D-05. 7 vectors produced by pass 5 Test12= 8.76D-15 1.15D-09 XBig12= 3.67D-12 1.38D-07. 3 vectors produced by pass 6 Test12= 8.76D-15 1.15D-09 XBig12= 5.31D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 401 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.557 9.105 130.044 6.004 -2.122 117.822 247.053 30.952 217.304 20.078 -14.168 229.391 (Enter /mnt/data/applications/G09/g09/l716.exe) PT956.500S Sat Sep 2 11:47:49 2017 -88.09510 -88.07734 -18.81532 -18.81506 -18.77286 -18.77260 -10.04364 -10.04332 -9.99991 -9.96309 -9.96133 -9.93697 -9.89927 -9.89760 -7.69672 -7.67935 -5.72033 -5.71552 -5.70480 -5.70274 -5.69763 -5.68825 -1.02212 -1.01842 -0.94245 -0.93959 -0.78304 -0.71933 -0.70811 -0.67551 -0.66270 -0.61663 -0.58752 -0.56051 -0.51978 -0.50579 -0.46704 -0.45206 -0.44215 -0.44043 -0.42575 -0.40970 -0.40703 -0.39577 -0.38627 -0.36429 -0.36082 -0.35872 -0.35494 -0.35179 -0.34542 -0.32515 -0.32010 -0.31430 -0.30888 -0.30175 -0.29463 -0.26751 -0.26317 -0.24326 -0.23545 -0.21705 -0.20255 -0.07357 -0.05747 -0.02752 0.01376 0.01861 0.04580 0.05059 0.06018 0.08455 0.08716 0.10374 0.10616 0.12256 0.13140 0.14203 0.15540 0.15885 0.16030 0.16177 0.16551 0.17442 0.18367 0.18481 0.18684 0.18963 0.20080 0.21388 0.23767 0.24215 0.26363 0.26712 0.26942 0.27107 0.27505 0.28490 0.28759 0.29541 0.31978 0.34278 0.35497 0.36273 0.37295 0.39898 0.41743 0.42165 0.43328 0.44847 0.45489 0.45875 0.46362 0.47146 0.48630 0.49494 0.50195 0.51491 0.54215 0.54935 0.58724 0.59254 0.62120 0.66272 0.68395 0.71542 0.73199 0.73895 0.76540 0.77406 0.81041 0.82201 0.85026 0.85738 0.87266 0.90665 0.91377 0.91916 0.94039 0.95172 0.96036 0.97563 0.99521 1.02022 1.04620 1.06055 1.06534 1.06911 1.07694 1.08412 1.08943 1.13220 1.14843 1.16792 1.22014 1.25418 1.26913 1.35305 1.65560 1.68310 1.73186 1.77510 5.10483 5.12953 5.13396 5.16999 5.17659 5.18826 7.32217 7.41377 22.36571 22.42685 22.48656 22.48963 22.57362 22.61170 22.61460 22.63256 41.49667 41.51257 41.52943 41.56198 191.54440 191.65060 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O O O O C C C C C C C C H H H H H H H H H H H H H H 0.104657 0.054306 -0.238500 -0.251614 -0.238428 -0.261776 -0.775633 -0.454484 0.441703 0.325267 -0.224125 -0.227789 -0.670043 -0.672995 0.263818 0.276194 0.234299 0.230666 0.112515 0.140649 0.241288 0.228668 0.210823 0.233604 0.238554 0.213193 0.228541 0.236639 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S O O O O C C C C C C C C 0.217172 0.194955 -0.238500 -0.251614 -0.238428 -0.261776 -0.775633 0.085529 0.441703 0.325267 0.240840 0.242168 0.012937 0.005379 0.00000 6.13754612e-01 6.35214266e-01 -5.52915247e-01 1.61557328e+02 9.10506613e+00 1.30044214e+02 6.00410436e+00 -2.12243113e+00 1.17822055e+02 -5.9480 0.0021 0.0028 0.0035 1.8084 9.2968 23.6053 36.3106 53.7348 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4776 36.2954 53.7335 64.9920 82.4971 91.1969 97.3241 123.7173 161.3740 176.1193 188.0444 198.2287 227.8471 238.3543 251.2705 256.9760 285.5837 288.1613 338.2028 354.5740 386.1529 417.6100 471.7080 502.8714 583.0301 620.9886 673.7891 717.1240 774.3081 799.0471 799.5206 802.8801 825.8140 848.8936 878.0854 908.0564 943.1541 1007.7321 1017.5685 1025.0029 1088.7323 1114.8927 1115.2400 1134.7499 1136.0344 1163.7231 1206.1863 1249.1740 1251.8041 1265.2459 1321.3135 1357.3646 1362.1355 1401.5363 1402.8880 1424.3776 1463.1295 1463.9732 1471.6272 1472.2958 1485.0598 1485.5737 1597.3052 1601.0143 2190.1540 2414.0195 2997.7098 2998.6770 3011.5311 3015.5109 3016.7281 3072.5353 3077.2308 3094.4190 3095.4173 3096.8191 3111.4608 3112.4820 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